114 citations · 390 across the 15 of their papers we have counts for
15 papers
Bulk versus interface nucleation of CO hydrates from computer simulations
Joanna Grabowska, Samuel Blazquez, Carlos Vega +1
Gas hydrates are of great relevance to both the oil industry and the environment. Understanding how these solid structures nucleate from aqueous solutions is essential to controlli…
Viscosity as a Smoking Gun for Complex Formation in Solution: Fe and Mg Chlorides as Examples
Amrita Goswami, Samuel Blazquez, Lucía Fernández-Sedano +4
Electrolyte solutions at high concentration are indispensable and yet poorly understood. In particular, the extent of speciation -- the formation of complexes composed of multiple…
Dissociation Line and Driving Force for Nucleation of the Multiple Occupied Hydrogen Hydrate from Computer Simulation
Miguel J. Torrejon, S. Blazquez, Jesus Algaba +2
In this work, we determine the dissociation temperature of the hydrogen (H) hydrate by computer simulation using two different methods. In both cases, the molecules of water an…
Unveiling the CO2 Hydrate Phase Diagram from Computer Simulation: Locating the Hydrate-Liquid-Vapor Coexistence and its Upper Quadruple Point
Jesús Algaba, Samuel Blazquez, Cristóbal Romero-Guzmán +3
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is ther…
Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations
I. M. Zerón, J. Algaba, J. M. Míguez +5
We investigate the nucleation of carbon dioxide (CO) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPP…
Three-phase equilibria of CO hydrate from computer simulation in presence of NaCl
A. Borrero, A. Díaz-Acosta, S. Blazquez +4
In this work, the cryoscopic decrease effect, as a function of the NaCl concentration, on the carbon dioxide (CO) hydrate dissociation line conditions has been determined throu…
Solubility of carbon dioxide in water: some useful results for hydrate nucleation
Jesús Algaba, Iván M. Zerón, José Manuel Míguez +5
In this paper, the solubility of carbon dioxide (CO) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for…
Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate
S. Blazquez, J. Algaba, J. M. Míguez +3
Clathrate hydrates are vital in energy research and environmental applications. Understanding their stability is crucial for harnessing their potential. In this work, we employ dir…
Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate
J. Algaba, S. Blazquez, E. Feria +3
In this work, the effects of finite size on the determination of the three-phase coexistence temperature () of carbon dioxide (CO) hydrate have been studied by molecular d…
Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates
J. Algaba, S. Blazquez, J. M. Míguez +2
In this work, the effect of the range of the dispersive interactions in the determination of the three-phase coexistence line of the CO and CH hydrates has been studied. In…
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
S. Blazquez, C. Vega, M. M. Conde
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a metha…
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
S. Blazquez, J. L. F. Abascal, J. Lagerweij +5
In this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge…
Melting points of water models: Current situation
Samuel Blazquez, Carlos Vega
By using the direct coexistence method, we have calculated the melting points of ice Ih at normal pressure for three recently proposed water models, namely, TIP3P-FB, TIP4P-FB, and…
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: extension to the ions F, Br, I, Rb, Cs
Samuel Blazquez, Maria M. Conde, Jose L. F. Abascal +1
In this work, an extension of the Madrid-2019 force field is presented. We have added the cations Rb + and Cs + and the anions F, Br and I. These ions were the remainin…
(Machine) Learning to Be Like Thee? For Algorithm Education, Not Training
Susana Perez Blazquez, Inas Hipolito
This paper argues that Machine Learning (ML) algorithms must be educated. ML-trained algorithms moral decisions are ubiquitous in human society. Sometimes reverting the societal ad…